N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 511623
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-27(22-10-5-13-28(18-22)17-21-8-2-3-11-23(21)25)24(30)20-9-4-7-19(15-20)16-29-14-6-12-26-29/h2-4,6-9,11-12,14-15,22H,5,10,13,16-18H2,1H3
• InChIKey: UGFGXJRZQDKEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9233737
• LogD (pH = 7.4): 3.4958997
• Log P: 3.7749555
• 摩尔折射率: 128.5051 cm^3
• 极化性: 44.249966 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6